PC-Compounds ::= { { id { id cid 52949478 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, element { s, o, o, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 23, 24, 24, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 2, 3, 15, 26, 23, 25, 48, 25, 8, 10, 9, 11, 12, 16, 13, 14, 17, 23, 14, 25, 18, 19, 32, 20, 21, 22, 33, 22, 34, 20, 35, 21, 36, 37, 38, 39, 24, 27, 28, 40, 41, 42, 29, 43, 30, 44, 31, 45, 31, 46, 47 }, order { double, double, single, single, double, single, single, double, single, double, double, single, single, single, single, single, double, single, double, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { -60592, 10, -4 }, { -69005, 10, -4 }, { -63128, 10, -4 }, { 20878, 10, -4 }, { 11317, 10, -4 }, { 24697, 10, -4 }, { 537, 10, -3 }, { 18434, 10, -4 }, { 23022, 10, -4 }, { -3457, 10, -4 }, { 27856, 10, -4 }, { 13543, 10, -4 }, { -17253, 10, -4 }, { 74, 10, -4 }, { -43909, 10, -4 }, { 36734, 10, -4 }, { 41488, 10, -4 }, { -26641, 10, -4 }, { -21194, 10, -4 }, { -39969, 10, -4 }, { -34522, 10, -4 }, { 45936, 10, -4 }, { 2372, 10, -3 }, { 22739, 10, -4 }, { 17192, 10, -4 }, { -61542, 10, -4 }, { 18732, 10, -4 }, { 25832, 10, -4 }, { 17819, 10, -4 }, { 24917, 10, -4 }, { 20913, 10, -4 }, { -7383, 10, -4 }, { 40568, 10, -4 }, { 48713, 10, -4 }, { -23764, 10, -4 }, { -1402, 10, -3 }, { -471, 10, -2 }, { -37352, 10, -4 }, { 56521, 10, -4 }, { -71812, 10, -4 }, { -54736, 10, -4 }, { -58865, 10, -4 }, { 16265, 10, -4 }, { 28978, 10, -4 }, { 14699, 10, -4 }, { 27321, 10, -4 }, { 202, 10, -2 }, { 13806, 10, -4 } }, y { { -5033, 10, -4 }, { 6143, 10, -4 }, { -11765, 10, -4 }, { -18867, 10, -4 }, { 517, 10, -2 }, { 45128, 10, -4 }, { 3159, 10, -4 }, { 64, 10, -2 }, { 19225, 10, -4 }, { 12596, 10, -4 }, { -3013, 10, -4 }, { 28703, 10, -4 }, { 8345, 10, -4 }, { 25395, 10, -4 }, { 119, 10, -4 }, { 22263, 10, -4 }, { 5, 10, -4 }, { 14966, 10, -4 }, { -2389, 10, -4 }, { 10853, 10, -4 }, { -6502, 10, -4 }, { 12657, 10, -4 }, { -16446, 10, -4 }, { -27648, 10, -4 }, { 42258, 10, -4 }, { -17193, 10, -4 }, { -40315, 10, -4 }, { -25452, 10, -4 }, { -50786, 10, -4 }, { -35921, 10, -4 }, { -48588, 10, -4 }, { 326, 10, -2 }, { 32073, 10, -4 }, { -7461, 10, -4 }, { 23311, 10, -4 }, { -7665, 10, -4 }, { 161, 10, -2 }, { -14927, 10, -4 }, { 15045, 10, -4 }, { -20883, 10, -4 }, { -25402, 10, -4 }, { -12502, 10, -4 }, { -42295, 10, -4 }, { -15744, 10, -4 }, { -6065, 10, -3 }, { -34214, 10, -4 }, { -56739, 10, -4 }, { 60783, 10, -4 } }, z { { -349, 10, -4 }, { 3709, 10, -4 }, { -13007, 10, -4 }, { 2411, 10, -3 }, { 389, 10, -4 }, { -16771, 10, -4 }, { 3992, 10, -4 }, { 4337, 10, -4 }, { 668, 10, -4 }, { -11, 10, -4 }, { 8395, 10, -4 }, { -3418, 10, -4 }, { -97, 10, -4 }, { -3783, 10, -4 }, { -25, 10, -3 }, { 1148, 10, -4 }, { 8872, 10, -4 }, { 7815, 10, -4 }, { -8086, 10, -4 }, { 7739, 10, -4 }, { -8163, 10, -4 }, { 5245, 10, -4 }, { 12311, 10, -4 }, { 2511, 10, -4 }, { -7428, 10, -4 }, { 12597, 10, -4 }, { 6762, 10, -4 }, { -10911, 10, -4 }, { -241, 10, -3 }, { -20084, 10, -4 }, { -15833, 10, -4 }, { -7018, 10, -4 }, { -1511, 10, -4 }, { 12073, 10, -4 }, { 14169, 10, -4 }, { -14329, 10, -4 }, { 14035, 10, -4 }, { -14411, 10, -4 }, { 5627, 10, -4 }, { 13032, 10, -4 }, { 10262, 10, -4 }, { 22083, 10, -4 }, { 17157, 10, -4 }, { -14619, 10, -4 }, { 896, 10, -4 }, { -30537, 10, -4 }, { -22975, 10, -4 }, { -2358, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0327F1E600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1033651, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55932, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10554248 39 18411973651924807437", "10928967 22 17829622656142605707", "1100329 8 18048869990758513888", "11421498 54 17989211429963293152", "11505856 67 16530339042702672845", "11756154 67 17764880087004075807", "12107183 9 17696201309757974953", "12236239 1 18272369828044190337", "13533116 47 18130501951767639667", "1361 2 18411135865753208314", "13690498 29 17546182804702563174", "13692114 37 17909823580702162290", "13785724 45 18125450704975864871", "14251757 5 16754103334278092886", "14790565 3 17978512267192111559", "14863182 85 18410013251986665340", "15250474 111 18199176468875915903", "15324884 4 16978683059628868902", "15484559 13 18335987579321773028", "15664445 248 18410866434244571612", "161222 619 18191040082334819955", "17492 89 18269836420088462475", "17818456 19 17629489592678019289", "1813 80 18265619771209524227", "18365409 1 17912636101787619502", "18681886 176 18266732674841280976", "19319366 153 18128250284601996669", "1979834 28 18342449348611991002", "20028762 73 18342736364365486478", "20739085 24 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-4, 10, -2 }, { 356, 10, -2 }, { 133, 10, -2 }, { -974, 10, -2 }, { -294, 10, -2 }, { -66, 10, -2 }, { 96, 10, -2 }, { 15, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1343561, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3271, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 2, 18, 16, 9, 8, 17, 5, 10, 15, 12, 7, 11, 6, 14, 13, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 1.2", "10 0.31", "11 0.09", "12 0.09", "14 -0.15", "15 -0.01", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.4", "24 0.09", "25 0.63", "26 0.11", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "30 -0.15", "31 -0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.5", "5 -0.65", "6 -0.57", "7 -0.62", "8 0.31" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "3 5 6 25 anion", "6 13 15 18 19 20 21 rings", "6 24 27 28 29 30 31 rings", "6 7 8 9 10 12 14 rings", "6 8 9 11 16 17 22 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }